N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride

C15H18Cl3N7 — CID 52948059

IUPACN-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride
SMILESCl.Clc1ccc(CN(CCn2cncn2)CCn2cncn2)cc1Cl
InChIInChI=1S/C15H17Cl2N7.ClH/c16-14-2-1-13(7-15(14)17)8-22(3-5-23-11-18-9-20-23)4-6-24-12-19-10-21-24;/h1-2,7,9-12H,3-6,8H2;1H
InChIKeySTAASKPAHWBIQZ-UHFFFAOYSA-N
MW402.72 g/mol
LogP2.80
Rot. Bonds8

About N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride

N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride (PubChem CID 52948059) has the molecular formula C15H18Cl3N7 and a molecular weight of 402.72 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride
PubChem CID52948059
Molecular FormulaC15H18Cl3N7
Molecular Weight402.72 g/mol
Exact Mass401.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride
SMILESCl.Clc1ccc(CN(CCn2cncn2)CCn2cncn2)cc1Cl
InChIInChI=1S/C15H17Cl2N7.ClH/c16-14-2-1-13(7-15(14)17)8-22(3-5-23-11-18-9-20-23)4-6-24-12-19-10-21-24;/h1-2,7,9-12H,3-6,8H2;1H
InChIKeySTAASKPAHWBIQZ-UHFFFAOYSA-N
XLogP2.80
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 46934268
N'-[(3,4-dichlorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2058180
2-[2-hydroxyethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]ethanol
CID 162384997
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
2-[(3,4-dichlorophenyl)methyl-ethylamino]acetonitrile
CID 61035372
3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid
CID 82327861
N-[(Z)-(3,4-dichlorophenyl)methoxyiminomethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 136919721
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-piperidin-1-ylpropan-1-amine
CID 54462268
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
2-[butyl-[(3,4-dichlorophenyl)methyl]amino]ethanol
CID 60689446
5-[(3-chlorophenyl)methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]-1,3-dihydrobenzimidazol-2-one
CID 167809794
4-(bromomethyl)-1,2-dichlorobenzene;zinc
CID 67230004

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride (CID 52948059) is N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride is Cl.Clc1ccc(CN(CCn2cncn2)CCn2cncn2)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride?
The InChIKey is STAASKPAHWBIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N7.ClH/c16-14-2-1-13(7-15(14)17)8-22(3-5-23-11-18-9-20-23)4-6-24-12-19-10-21-24;/h1-2,7,9-12H,3-6,8H2;1H.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride?
N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride has a molecular weight of 402.72 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride is sourced from PubChem (CID 52948059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).